6-acetyl-3,5-dimethylcyclohex-2-en-1-one

C10H14O2 — CID 3613524

IUPAC6-acetyl-3,5-dimethylcyclohex-2-en-1-one
SMILESCC(=O)C1C(=O)C=C(C)CC1C
InChIInChI=1S/C10H14O2/c1-6-4-7(2)10(8(3)11)9(12)5-6/h5,7,10H,4H2,1-3H3
InChIKeyZRMDVZPKYKGTCM-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.75
Rot. Bonds1

About 6-acetyl-3,5-dimethylcyclohex-2-en-1-one

6-acetyl-3,5-dimethylcyclohex-2-en-1-one (PubChem CID 3613524) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-acetyl-3,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-acetyl-3,5-dimethylcyclohex-2-en-1-one
PubChem CID3613524
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-acetyl-3,5-dimethylcyclohex-2-en-1-one
SMILESCC(=O)C1C(=O)C=C(C)CC1C
InChIInChI=1S/C10H14O2/c1-6-4-7(2)10(8(3)11)9(12)5-6/h5,7,10H,4H2,1-3H3
InChIKeyZRMDVZPKYKGTCM-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-acetyl-3,5-dimethylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-6-acetyl-3-methylcyclohex-2-en-1-one
CID 92840169
2-(4-methyl-2-oxocyclopent-3-en-1-yl)acetamide
CID 59856266
1-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]ethanone
CID 58114065
2,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylic acid
CID 20537883
(6R)-3-methyl-6-[(2R)-2-methyloxiran-2-yl]cyclohex-2-en-1-one
CID 10773377
(5R)-3-methyl-5-propan-2-ylcyclopent-2-en-1-one
CID 130737248
6-(1-hydroxyethyl)-3-methylcyclohex-2-en-1-one
CID 130037393
carbonic acid;1,4,5-trimethylcyclohexene
CID 70461884
(2Z,3R,3aR,7aS)-3-hydroxy-3,6-dimethyl-2-(3-methylbut-2-enylidene)-7,7a-dihydro-3aH-1-benzofuran-4-one
CID 10399769
methyl (1S,6R)-6-methyl-2-oxo-4-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 10331721
3-methyl-5-oxocyclohex-3-ene-1-carboxylic acid
CID 13053305
ethyl 6-methyl-4-(4-methylanilino)-2-oxocyclohex-3-ene-1-carboxylate
CID 3073468

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 6-acetyl-3,5-dimethylcyclohex-2-en-1-one (CID 3613524) is 6-acetyl-3,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 6-acetyl-3,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 6-acetyl-3,5-dimethylcyclohex-2-en-1-one is CC(=O)C1C(=O)C=C(C)CC1C.
What is the InChIKey of 6-acetyl-3,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZRMDVZPKYKGTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-4-7(2)10(8(3)11)9(12)5-6/h5,7,10H,4H2,1-3H3.
What are the key properties of 6-acetyl-3,5-dimethylcyclohex-2-en-1-one?
6-acetyl-3,5-dimethylcyclohex-2-en-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 3613524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).